Guido Falk von Rudorff (Guido F von Rudorff)

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 15

Top Topics

Machine Learning

Electron Transfer

Molecular Dynamics

Top Venues

Journal of the American Chemical Society

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, Guido Falk von Rudorff, Kersti Hermansson, O Anatole von Lilienfeld
Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design. Journal of chemical theory and computation (2023)
Michael J Sahre, Guido Falk von Rudorff, O Anatole von Lilienfeld
Quantum Alchemy Based Bonding Trends and Their Link to Hammett's Equation and Pauling's Electronegativity Model. Journal of the American Chemical Society (2023)
Michael J Sahre, Guido Falk von Rudorff, O Anatole von Lilienfeld
Quantum Alchemy Based Bonding Trends and Their Link to Hammett's Equation and Pauling's Electronegativity Model. Journal of the American Chemical Society 145 (10) (2023)
Bing Huang, Guido Falk von Rudorff, O Anatole von Lilienfeld
The central role of density functional theory in the AI age. Science (New York, N.Y.) 381 (6654) (2023)
Stefan Heinen, Guido Falk von Rudorff, O Anatole von Lilienfeld
Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning. The Journal of chemical physics 157 (22) (2022)
Jan Weinreich, Dominik Lemm, Guido Falk von Rudorff, O Anatole von Lilienfeld
Ab initio machine learning of phase space averages. The Journal of chemical physics 157 (2) (2022)
Guido Falk von Rudorff, O Anatole von Lilienfeld
Simplifying inverse materials design problems for fixed lattices with alchemical chirality. Science advances 7 (21) (2021)
Dominik Lemm, Guido Falk von Rudorff, O Anatole von Lilienfeld
Machine learning based energy-free structure predictions of molecules, transition states, and solids. Nature communications 12 (1) (2021)
Marco Bragato, Guido Falk von Rudorff, O Anatole von Lilienfeld
Data enhanced Hammett-equation: reaction barriers in chemical space. Chemical science 11 (43) (2020)
Giorgio Domenichini, Guido Falk von Rudorff, O Anatole von Lilienfeld
Effects of perturbation order and basis set on alchemical predictions. The Journal of chemical physics 153 (14) (2020)
Guido Falk von Rudorff, O Anatole von Lilienfeld
Atoms in Molecules from Alchemical Perturbation Density Functional Theory. The journal of physical chemistry. B 123 (47) (2019)
Oliver R Gittus, Guido Falk von Rudorff, Kevin M Rosso, Jochen Blumberger
Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics. The journal of physical chemistry letters 9 (18) (2018)
Xiuyun Jiang, Zdeněk Futera, Md Ehesan Ali, Fruzsina Gajdos, Guido Falk von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC. Journal of the American Chemical Society 139 (48) (2017)
Guido Falk von Rudorff, Rasmus Jakobsen, Kevin M Rosso, Jochen Blumberger
Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree-Fock Exchange Forces. Journal of chemical theory and computation 13 (5) (2017)
Martin E McBriarty, Guido Falk von Rudorff, Joanne E Stubbs, Peter J Eng, Jochen Blumberger, Kevin M Rosso
Dynamic Stabilization of Metal Oxide-Water Interfaces. Journal of the American Chemical Society 139 (7) (2017)